(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide

C12H16ClFN2O — CID 61178407

IUPAC(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O/c1-12(2,3)10(15)11(17)16-7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyFUXRTFNXKXMQCR-SNVBAGLBSA-N
MW258.72 g/mol
LogP2.79
Rot. Bonds2

About (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide (PubChem CID 61178407) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
PubChem CID61178407
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O/c1-12(2,3)10(15)11(17)16-7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeyFUXRTFNXKXMQCR-SNVBAGLBSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
CID 103869120
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)butanamide;hydrochloride
CID 119281097
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide (CID 61178407) is (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide?
The InChIKey is FUXRTFNXKXMQCR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-12(2,3)10(15)11(17)16-7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).